methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-6-ethoxy-6-methyl-5-oxoheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.01,13.04,8]tetradecan-13-yl]propanoate

• ChemBase ID: 305721
• Molecular Formular: C33H54O4
• Molecular Mass: 514.77946
• Monoisotopic Mass: 514.40221021
• SMILES: [C@]12([C@@H](CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CCC(=O)C(C)(C)OCC)C)C)C2)C(=C)C)CCC(=O)OC
• Canonical SMILES: CCOC(C(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]([C@]3(C1)CCC(=O)OC)C(=C)C)C)C)(C)C
• InChI: InChI=1S/C33H54O4/c1-10-37-29(5,6)27(34)14-11-23(4)25-15-17-31(8)26-13-12-24(22(2)3)32(18-16-28(35)36-9)21-33(26,32)20-19-30(25,31)7/h23-26H,2,10-21H2,1,3-9H3/t23-,24+,25-,26+,30-,31+,32-,33+/m1/s1
• InChIKey: XLNYLFVSICKQTA-JFKDRUKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-6-ethoxy-6-methyl-5-oxoheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoate
• IUPAC Traditional name: methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-6-ethoxy-6-methyl-5-oxoheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoate
• Synonyms: 25-Ethoxy-24-oxo-3,4-secocycloart -4(28)-en-3-oic acid methyl ester

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 18.951769
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.2877507
• LogD (pH = 7.4): 7.2877507
• Log P: 7.2877507
• Molar Refractivity: 149.6829 cm^3
• Polarizability: 59.884823 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil